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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Highly selective hydrogenation of phenol to cyclohexanone over a Pd-loaded N-doped carbon catalyst derived from chitosan

A highly stable Pd-loaded N-doped carbon catalyst (ACN pd ) for phenol hydrogenation was prepared from chitosan by hydrothermal carbonization. ACN pd does not require a reduction step before catalytic use due to the Pd in the as-prepared catalyst mainly exists in the form of Pd 0 (80%). The carbon support involves N-containing groups such as pyridinic nitrogen and pyrrolic nitrogen, which could provide basic sites to adsorb phenol effectively. The as-fabricated ACN pd shows high catalytic performance with turnover frequency (TOF) of 29.34 h -1 . Accordingly, a phenol conversion of 100% and a cyclohexanone selectivity of 99.1% are achieved in 5 h at 100 °C and 1 MPa H 2 . This outstanding performance is attributed to the synergetic effects of the Pd particles, the N-functional groups, and the Lewis acid sites on the support. The carbon support presents intrinsic Lewis acid sites due to its electrophilicity, and Pd doping further increases the strength of such acid sites as it causes electron-deficient structural features. Moreover, the Lewis acid sites inhibit the over-hydrogenation from cyclohexanone to cyclohexanol. This study provides new insights into the application of functional biomass-based carbon materials as catalyst supports.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Enhanced electrochemical performance and extended cycling of resorcinol-formaldehyde derived N-doped carbon xerogel for alkali metal-ion (Li/Na/K) batteries

Resorcinol formaldehyde-derived carbon xerogel (RFC) is a versatile material with tuneable properties, synthesized through a simple sol-gel method. This study presents nitrogen-doped RF carbon xerogel (N-RFC) with 11.8 at% nitrogen doping, offering a microporous architecture ideal for alkali metal-ion (Li, Na, K) batteries. The porous N-doped framework enhances electrochemical performance by improving ion transport, increasing active storage sites, and significantly boosting metal-ion adsorption, particularly through pyrrolic nitrogen, as revealed by first-principles calculations supported by XPS analysis. N-RFC anodes showed excellent cycling stability, high-capacity retention, and fast charge/discharge capabilities, rendering them suitable for commercial applications. Notably, the N-RFC anode demonstrates high-rate long-term cycling stability, retaining its capacity of 83.5 % (188 mAh/g at 2 C-rate) and 50 % (133 mAh/g at 1250 mA/g) over 1000 cycles for Li and Na-ion batteries, respectively, favorable for commercial battery applications. Additionally, N-RFC demonstrates a reversible capacity of 120 mAh/g after 394 cycles with a retention of 82 % for K-ion batteries. The ability of the material to accommodate larger ions like Na + and K + further emphasizes its versatility and potential application in diverse alkali metal-ion battery systems.

25 ENERGY STORAGE↗
DOE OSTI2023

Copper-nickel electroplating of 3D-printed acrylonitrile butadiene styrene for interference and radiation shielding applications

Here, in this study, electromagnetic and radiation shielding structures were fabricated by 3D printing acrylonitrile butadiene styrene (ABS) structures via fused filament fabrication and electroplating with copper (Cu) and nickel (Ni) metals. Prior to electroplating, the printed ABS materials were made conductive by surface electrodeposition of polypyrrole (PPy). ABS adsorbs the pyrrole monomer, which subsequently polymerizes via oxidation forming conductive PPy layer on the printed structures. The successful anchoring of PPy layer can be attributed to its hydrogen bonding and electrostatic interactions with ABS. Thermal analysis, optical, and electron microscopy equipped with energy dispersive X-ray were employed to characterize the printed shielding structures, while the interference and radiation shielding effectiveness were evaluated using a spectrum analyzer and dosimeter, respectively. The interference shielding was found to be effective at 60 ± 5 dB over relatively small frequency range. Shielding was also apparent against gamma and X-ray ionizing rays, but more significantly effective against beta rays. Furthermore, the Cu/Ni coating was able to reduce any heat-induced dimensional changes for the 3D printed ABS substrate without compromising the mechanical integrity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS 2

The binding energy of hydrogen sulfide, ammonia, ethane, ethylene, butadiene, benzene, toluene, pyridine, pyrrole, and thiophene on the basal plane of the semi-conducting 2H-molybdenum sulfide (MoS 2 ) was calculated with the following flavors of Density Functional Theory (DFT): GGA-PW91, PBE-D3, vdW-DF, optPBE, optB86b, optB88, vdW-TS, and BEEF-vdW. The GGA-PW91 binding energies are negligible (<0.07 eV in magnitude) in all cases. The predictions with vdW-DF and PBE-D3 are the closest (error <0.05 eV) to the isosteric heats of adsorption calculated from reported temperature programmed desorption data for thiophene and butadiene. For all dispersion flavors examined here, the magnitude of the dispersion contribution to the binding energy increases linearly with the number of heavy atoms in the adsorbate, with each atom contributing 0.05 eV (BEEF-vdW) – 0.09 eV (optB88-vdW). Further, this implies that the calculated adsorption constants of molecules larger than acridine (i.e., comprising > 14 non-heavy atoms) can vary by more than four orders of magnitude at industrial conditions depending on the chosen method of dispersion correction. Further, dispersion effects fall off rapidly (>0.03 eV/ non-hydrogen atom/Å) as the adsorbate-surface distance increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Chlorfenapyr Crystal Polymorphism and Insecticidal Activity

Four crystalline polymorphs of the proinsecticide chlorfenapyr [4-bromo-2-(4-chlorophenyl)-1-ethoxymethyl-5-trifluoromethyl-1H-pyrrole-3-carbonitrile] have been identified and characterized by polarized light optical microscopy, differential scanning calorimetry, Raman spectroscopy, X-ray diffraction, and electron diffraction. Three of the four structures were considered polytypic. Chlorfenapyr polymorphs show similar lethality against fruit flies (Drosophila melanogaster) and mosquitoes (Anopheles quadrimaculatus) with the least stable polymorph showing slightly higher lethality. Similar activities may be expected to be consistent with structural similarities. Knockdown kinetics, however, depend on an internal metabolic activating step, which further complicates polymorph-dependent bioavailability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Coherence in Polycrystalline Thin Films of Twisted Molecular Crystals

Helicoidal crystallites in rhythmically banded spherulites manifest spectacular optical patterns in small molecules and polymers. It is shown that concentric optical bands indicating crystallographic orientations typically lose coherence (in-phase twisting) with growth from the center of nucleation. Here, coherence is shown to increase as the twist period decreases for seven molecular crystals grown from the melt. This dependence was correlated to crystallite fiber thickness and length, as well as crystallite branching frequency, a parameter that was extracted from scanning electron micrographs, and supported by numerical simulations. Hole mobilities for 2,5-didodecyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione (DPP-C12) measured by using organic field-effect transistors demonstrated that more incoherent boundaries between optical bands in spherulites lead to higher charge transport for films with the same twist period. This was rationalized by combining our growth model with electrodynamic simulations. This work illustrates the emergence of complexity in crystallization processes (spherulite formation) that arises in the extra variable of helicoidal radial twisting. The details of the patterns analyzed here link the added complexity in crystal growth to the electronic and optical properties of the thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Long-Lived Photoluminescence of Molecular Group 14 Compounds through Thermally Activated Delayed Fluorescence

Photoluminescent molecules exploiting the sizable spin-orbit coupling constants of main group metals and metalloids to access long-lived triplet excited states are relatively rare compared to phosphorescent transition metal complexes. Here we report the synthesis of three air- and moisture-stable group 14 compounds E( Me PDP Ph ) 2 , where E = Si, Ge, or Sn and [ Me PDP Ph] 2- is the doubly deprotonated form of 2,6-bis(5- methyl-3-phenyl-1H-pyrrol-2-yl)pyridine. In solution, all three molecules exhibit exceptionally long-lived triplet excited states with lifetimes in the millisecond range and show highly efficient photoluminescence (Φ ≤ 0.49) due to competing prompt fluorescence and thermally activated delayed fluorescence at and around room temperature. Temperature-dependent steady-state emission spectra and photoluminescent lifetime measurements provided conclusive evidence for the two distinct emission pathways. Picosecond transient absorption spectroscopy allowed further analysis of the intersystem crossing (ISC) between singlet and triplet manifolds (τ ISC = 0.25-3.1 ns) and confirmed the expected trend of increased ISC rates for the heavier elements in otherwise isostructural compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Synthesis and Characterization of Isostructural Th(IV) and U(IV) Pyridine Dipyrrolide Complexes

A series of pyridine dipyrrolide actinide(IV) complexes, ( Mes PDP Ph )AnCl 2 (THF) and An( Mes PDP Ph ) 2 (An = U, Th, where ( Mes PDP Ph ) is the doubly deprotonated form of 2,6-bis(5-(2,4,6-trimethylphenyl)-3-phenyl-1H-pyrrol-2-yl)pyridine), have been prepared. Characterization of all four complexes has been performed through a combination of solid- and solution-state methods, including elemental analysis, single crystal X-ray diffraction, and electronic absorption and nuclear magnetic resonance spectroscopies. Collectively, these data confirm the formation of the mono- and bis-ligated species. Time-dependent density functional theory has been performed on all four An(IV) complexes, providing insight into the nature of electronic transitions that are observed in the electronic absorption spectra of these compounds. Room temperature, solution-state luminescence of the actinide complexes is presented. Both Th(IV) derivatives exhibit strong photoluminescence; in contrast, the U(IV) species are nonemissive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Convergent Concordant Mode Approach for Molecular Vibrations: CMA-2

The concordant mode approach (CMA) is a promising new scheme for dramatically increasing the system size and level of theory achievable in quantum chemical computations of molecular vibrational frequencies. Here, we achieve advances in the CMA hierarchy by computations targeting CCSD(T)/cc-pVTZ (coupled cluster singles and doubles with perturbative triples using a correlation-consistent polarized-valence triple-ζ basis set) benchmarks within the G2 molecular test set, executing a statistical analysis for 1501 frequencies from 111 compounds and then separately solving the refractory case of pyridine. First, MP2/cc-pVTZ (second-order Møller–Plesset perturbation theory with the same basis set) proves to be an excellent and preferred choice for generating the underlying (Level B) normal modes of the CMA scheme. Utilizing this Level B within the CMA-0A method reproduces the 1501 benchmark frequencies with a mean absolute error (MAE) of only 0.11 cm –1 and an attendant standard deviation of 0.49 cm –1 . Second, a convergent CMA-2 method is constituted that allows efficient computation of higher level (Level A) frequencies to any reasonable accuracy threshold by using only Hartree–Fock (HF) and MP2 or density functional theory (DFT) data to generate ξ parameters, which select the sparse off-diagonal force field elements for explicit evaluation at Level A. When Level B = MP2/cc-pVTZ, a cutoff of ξ = 0.02 provides an average maximum absolute error per molecule of only 0.17 cm –1 by incurring merely a 33% increase in average cost over CMA-0A. This CMA-2 method also eradicates the 4 problematic CMA-0A outliers of pyridine with even less effort (ξ = 0.04, 22% increase). Finally, the newly developed CMA procedures are shown to be highly successful when applied to 1-(1H-pyrrol-3-yl)ethanol, a new test molecule with diverse types of vibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structure-Based Discovery and Development of Highly Potent Dihydroorotate Dehydrogenase Inhibitors for Malaria Chemoprevention

Malaria remains a serious global health challenge, yet treatment and control programs are threatened by drug resistance. Dihydroorotate dehydrogenase (DHODH) was clinically validated as a target for treatment and prevention of malaria through human studies with DSM265, but currently no drugs against this target are in clinical use. We used structure-based computational tools including free energy perturbation (FEP+) to discover highly ligand efficient, potent, and selective pyrazolebased Plasmodium DHODH inhibitors through a scaffold hop from a pyrrole-based series. Optimized pyrazole-based compounds were identified with low nM-to-pM Plasmodium falciparum cell potency and oral activity in a humanized SCID mouse malaria infection model. The lead compound DSM1465 is more potent and has improved absorption, distribution, metabolism and excretion/pharmacokinetic (ADME/PK) properties compared to DSM265 that support the potential for once-monthly chemoprevention at a low dose. This compound meets the objective of identifying compounds with potential to be used for monthly chemoprevention in Africa to support malaria elimination efforts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Electronic Structure of the Primary Electron Donor P 700 +• in Photosystem I Studied by Multifrequency HYSCORE Spectroscopy at X- and Q-Band

The primary electron donor P 700 of the photosystem I ( PS I) is a heterodimer consisting of two chlorophyll molecules. A series of electron-transfer events immediately following the initial light excitation leads to a stabilization of the positive charge by its cation radical form, P 700 +• . Here, the electronic structure of P 700 +• and, in particular, its asymmetry with respect to the two chlorophyll monomers is of fundamental interest and is not fully understood up to this date. Here, we apply multifrequency X- (9 GHz) and Q-band (35 GHz) hyperfine sublevel correlation (HYSCORE) spectroscopy to investigate the electron spin density distribution in the cation radical P 700 +• of PS I from a thermophilic cyanobacterium Thermosynechococcus elongatus . Six 14 N and two 1 H distinct nuclei have been resolved in the HYSCORE spectra and parameters of the corresponding nuclear hyperfine and quadrupolar hyperfine interactions were obtained by combining the analysis of HYSCORE spectral features with direct numerical simulations. Based on a close similarity of the nuclear quadrupole tensor parameters, all of the resolved 14 N nuclei were assigned to six out of total eight available pyrrole ring nitrogen atoms (i.e., four in each of the chlorophylls), providing direct evidence of spin density delocalization over the both monomers in the heterodimer. Using the obtained experimental values of the 14 N electron-nuclear hyperfine interaction parameters, the upper limit of the electron spin density asymmetry parameter is estimated as R A/B upper = 7.7 ± 0.5, while a tentative assignment of 14 N observed in the HYSCORE spectra yields R B/A = 3.1 ± 0.5.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Computing the Relative Affinity of Chlorophylls a and b to Light-Harvesting Complex II

In plants and algae, the primary antenna protein bound to photosystem II is light-harvesting complex II (LHCII), a pigment–protein complex that binds eight chlorophyll (Chl) a molecules and six Chl b molecules. Chl a and Chl b differ only in that Chl a has a methyl group (–CH 3 ) on one of its pyrrole rings, while Chl b has a formyl group (–CHO) at that position. This blue-shifts the Chl b absorbance relative to Chl a . It is not known how the protein selectively binds the right Chl type at each site. Knowing the selection criteria would allow the design of light-harvesting complexes that bind different Chl types, modifying an organism to utilize the light of different wavelengths. The difference in the binding affinity of Chl a and Chl b in pea and spinach LHCII was calculated using multiconformation continuum electrostatics and free energy perturbation. Both methods have identified some Chl sites where the bound Chl type ( a or b ) has a significantly higher affinity, especially when the protein provides a hydrogen bond for the Chl b formyl group. However, the Chl a sites often have little calculated preference for one Chl type, so they are predicted to bind a mixture of Chl a and b . The electron density of the spinach LHCII was reanalyzed, which, however, confirmed that there is negligible Chl b in the Chl a -binding sites. Finally, it is suggested that the protein chooses the correct Chl type during folding, segregating the preferred Chl to the correct binding site.

chemical calculations↗
DOE OSTI2024

Impact of Classical and Quantum Light on Donor–Acceptor–Donor Molecules

Investigations of entangled and classical two-photon absorption have been carried out for six donor (D)–acceptor (A)–donor (D) compounds containing the dithieno pyrrole (DTP) unit as donor and acceptors with systematically varied electronic properties. Comparing ETPA (quantum) and TPA (classical) results reveals that the ETPA cross section decreases with increasing TPA cross section for molecules with highly off-resonant excited states for single-photon excitation. Theory (TDDFT) results are in semiquantitative agreement with this anticorrelated behavior due to the dependence of the ETPA cross section but not TPA on the two-photon excited state lifetime. Furthermore, the largest cross section is found for a DTP derivative that has a single photon excitation energy closest to resonance with half the two-photon excitation energy. These results are important for the possible use of quantum light for low-intensity energy-conversion applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Neptunium Pyridine Dipyrrolide Complexes

Two pyridine dipyrrolide neptunium(IV) complexes, ( Mes PDP Ph )NpCl 2 (THF) and Np( Mes PDP Ph ) 2 , where ( Mes PDP Ph ) 2– is the doubly deprotonated form of 2,6-bis(5-(2,4,6-trimethylphenyl)-3-phenyl-1H-pyrrol-2-yl)pyridine, have been prepared. Characterization of the complexes has been performed through a combination of solid- and solution-state methods, including single-crystal X-ray diffraction and electronic absorption and nuclear magnetic resonance spectroscopies. Collectively, these data confirm the formation of the mono- and bis-ligated species. Electrochemistry of a series of bis-ligated actinide complexes, An( Mes PDP Ph ) 2 (An = Th, U, Np), is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Mechanistic Similarities and Differences for Hydrogenation of Aromatic Heterocycles and Aliphatic Carbonyls on Sulfided Ru Nanoparticles

This study establishes the contrasting reactivity trends for the hydrogenation of aromatic hydrocarbons (AHCs = C n H m X, X = N, S, O, and C) and aliphatic carbonyls [R a C(O)R b ; R a = alkyl group, R b = CH 3 or H] on sulfided Ru clusters arising from the difference in the elementary proton and hydride attack catalytic sequence. Both reactions require sequential additions of a proton from either Ru n+ –(SH 2 ) or S 2 –(H δ+ ) species and a hydride from Ru n+ –(H δ– ) species to the unsaturated C=X bonds. For the five-membered-ring aromatic heterocycles (AHCs = pyrrole, thiophene, and furan), an initial proton addition limits the catalytic turnovers; thus, their hydrogenation reactivity increases with increasing gas-phase proton affinities of the AHCs. Pyridine as the more basic six-membered N-AHC is more susceptible to protonation; therefore, it is more reactive, and its initial proton addition is quasi-equilibrated, followed by the kinetically relevant hydride addition. Conversely, aliphatic carbonyls prefer to undergo hydrogen additions in a reverse sequence, where a Ru n+ –(H δ– ) hydride initially attacks the electron-deficient carbonyl C atom as the kinetically relevant step before a subsequent rapid S 2 –(H δ+ ) proton addition on the electron-rich O atom, as confirmed by isotopic exchange studies with butanal-D 2 and 1-butanol-D 2 mixtures and density functional theory calculations on S-deficient RuS 2 (100) surfaces. For these reasons, their hydrogenation reactivity increases with increasing gas-phase hydride affinities of the carbonyls. On metallic Ru surfaces without sulfur, hydrogen adatoms (H*) are the only reactive hydrogen species; the reactivity of their attack on aromatic heterocycles increases with increasing reactant proton affinities much more sensitively than that on sulfided Ru surfaces. This work illustrates the distinct catalytic roles of the diverse hydrogen species in hydrogenation—the interplay between proton and hydride additions has marked catalytic consequences in shaping the free energy landscape of the reactions, which in turn leads to the observed kinetic dependences, kinetic parameters, reactivity trends, and scaling relations between the measured barriers and the appropriate kinetic descriptors, that is, proton affinity of AHCs and hydride affinity of carbonyls in hydrogenation catalysis. Here, these mechanistic similarities and differences provide explanations of the observed reactivity trends and thus have profound implications for industrial hydrogenation and hydrotreating catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Shallow Rate-Redox Potential Scaling in Aqueous Molecular Oxygen Reduction Electrocatalysis Across a Family of Iron Macrocycles

Rate-overpotential scaling relationships have been employed widely to understand trends in oxygen reduction reaction (ORR) electrocatalysis by dissolved metal macrocycles in organic electrolytes. Similar scaling relationships remain unknown for surface-adsorbed ORR electrocatalysts in the acidic aqueous environments germane to proton-exchange membrane (PEM) fuel cells. Herein, we examine ORR catalysis in aqueous perchloric acid media for a structurally diverse array of iron macrocycle complexes adsorbed on Vulcan carbon black. The macrocycles encompass Fe– N 4 , Fe–N 2 N' 2 and Fe–N x C 4-x motifs bearing pyrrolic, pyridinic, and N-heterocyclic carbene (NHC) moieties in the primary ligation sphere, giving rise to a 670 mV range in Fe(III/II) redox potentials, E Fe(III/II) . Experimental Tafel data in the micropolarization regime were extrapolated to the E Fe(III/II) to furnish estimated per-site-normalized current density (j per-site ) values that span ~4.6 orders of magnitude across the family of compounds. Despite the structural diversity of this family of compounds, extrapolated j per-site values correlate with the Fe(III/II) redox potentials in a roughly log-linear fashion with a shallow scaling factor of approximately 145 mV/decade. Further, these findings highlight that negative shifts in E Fe(III/II) lead to diminishing returns in catalytic rate promotion and suggest that changes to the primary ligating environment in a macrocycle are insufficient to break fundamental rate-potential scaling relationships in aqueous ORR catalysis. Together these studies motivate the further development of higher-potential iron complexes that employ motifs beyond the equatorial ligation plane to enhance ORR catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Stabilizing Single-Atom Iron Electrocatalysts for Oxygen Reduction via Ceria Confining and Trapping

Atomically dispersed Fe-N-C materials recently hold great interest in costly Pt substitution for the cathodic oxygen reduction reaction of fuel cells. However, the heat treatment involved in the materials preparation excites Fe aggregating into low activity of nanosized species rather than high activity of single-atom Fe sites. Herein we proposed a new "ceria-assisted" strategy to preferentially generate the active single-atom Fe sites in Fe-N-C materials, which involves oxidative polymerization of pyrrole, Ce 3+ and Fe 3+ adsorption, and subsequent heat treatment. Owing to its spatial confinement and strong trapping for Fe atoms, ceria can effectively suppress agglomeration of isolated Fe atoms and stabilize the Fe atoms by bonding to O in the lattice during the heat treatment, leading to a high content of atomically dispersed Fe (4.6 wt.%). Accordingly, the final catalyst showed ultrahigh ORR activity with a half-wave potential of 0.915 V and kinetic current density of 7.15 mA cm -2 at 0.9 V. When it was as assembled an anion exchange membrane fuel cell, a large maximum power density of 496 mW cm -2 was achieved.

25 ENERGY STORAGE↗
DOE OSTI2021

Computational and Experimental Study for the Denitrification of Biomass-Derived Hydrothermal Liquefaction Oil

Hydrothermal liquefaction (HTL) is a promising method for processing wet biomass and waste feedstock to produce biofuels. During the HTL process, proteins and other biomolecules in certain feedstock get converted into nitrogenous compounds in produced biocrude, which represents a major challenge to further upgrading them into fuels. One promising approach is to separate nitrogenous compounds from the biocrude using polymeric resins. In this study, experiments were conducted to down-select sorbent and resin systems using a nitrogen-compound-containing surrogate biocrude. We model the binding interactions between an Amberlyst polymeric resin with various compounds present in the biocrude mixture such as nitrogenous compounds like pyrrole, pyridine, hexanamide, and representative co-existing compounds like phenol and dodecanoic acid. To ascertain the efficiency of various resins in the denitrogenation process, we have developed a quantitative structure–function model for the interacting components in the mixture. Our results suggest that the Amberlyst resin is a viable candidate for efficient removal of target nitrogen-containing compounds (such as pyridine) from the biocrude as a result of favorable interactions. The computational studies provide some insight into how and why the identified resin (Amberlyst) works in selective extraction of nitrogenous compound(s).

09 BIOMASS FUELS↗